Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protei... by Thavasiaanatham Seenivasan Shalini, Ragothaman Prathiviraj, Poomalai Senthilraja

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Preparation, Identification, and Enzyme Inhibition Kinetic Analysis of Phosvitin α-Amylase Inhibitory Peptides by Tianrui XUE, Binfei LÜ, Mingran ZHANG, Can LI, Xiaowei ZHANG

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Novel coumarin-based acetohydrazide-1,2,3-triazole derivatives as urease enzyme inhibitors: Synthesis, in vitro evaluation, and molecular dynamics simulation studies by Hassan Sepehrmansourie, Mohammad Azimi, Ahmad Ebadi, Gholamabbas Chehardoli, Mohammad Ali Zolfigol, Massoud Amanlou, Mohammad Nazari Montazer, Mohammad Mahdavi, Zahra Najafi

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Mechanism of salvianolic phenolic acids and hawthorn triterpenic acids combination in intervening atherosclerosis: network pharmacology, molecular docking, and experimental validat... by Qu Zhai, Shixi Shang, Zihan Zhang, Lihua Sun, Ying Huang, Shuyi Feng, Qian Wu, Haifeng Cui, Xiaolu Shi

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Scrutinizing the evidence of anthracene toxicity on adrenergic receptor beta-2 and its bioremediation by fungal manganese peroxidase via in silico approaches by Muhammad Naveed, Khadija Khatoon, Tariq Aziz, Rida Naveed, Muhammad Nouman Majeed, Maida Salah Ud Din, Tayyab Javed, Ayaz Ali Khan, Abdullah F. Alasmari

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A novel approach for target deconvolution from phenotype-based screening using knowledge graph by Xiaohong Wang, Meifang Zhang, Jianliang Xu, Xin Li, Jing Xiong, Haowei Cao, Fangkun Dou, Xue Zhai, Hua Sun

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Exploring pyrazolines as potential inhibitors of NSP3-macrodomain of SARS-CoV-2: synthesis and in silico analysis by Rekha Joshi, Harsh Gaikwad, Bhavana Soge, Abdulrahman Alshammari, Norah A. Albekairi, Atul Kabra, Usha Yashwante, Baban Kolte, Pradip Lokhande, Rohan J Meshram

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Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization by Xiaoxuan Zhang, Meile Zhang, Yihao Li, Ping Deng

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Machine learning and molecular dynamics simulations predict potential TGR5 agonists for type 2 diabetes treatment by Ojochenemi A. Enejoh, Chinelo H. Okonkwo, Hector Nortey, Olalekan A. Kemiki, Ainembabazi Moses, Ainembabazi Moses, Florence N. Mbaoji, Abdulrazak S. Yusuf, Olaitan I. Awe

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Analysis of the mechanism of Zangjiangzhi capsule in the treatment of hyperlipidemia based on its ingredients identified by UHPLC-Q-Exactive-Orbitrap-MS by Changting He, Yuling Zhao, Yongchun Huang, Yudong Su, Shoude Zhang

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Antioxidant, Anti-α-Glucosidase, Anti-Tyrosinase, and Anti-Acetylcholinesterase Components from Stem of <i>Rhamnus formosana</i> with Molecular Docking Study by Chia-Hsuan Tsai, Ya-Lun Liou, Sin-Min Li, Hsiang-Ruei Liao, Jih-Jung Chen

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Triterpene esters from Uncaria rhynchophylla hooks as potent HIV-1 protease inhibitors and their molecular docking study by JiSuk Lee

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Anti-Neuroinflammatory Effects of Prenylated Indole Alkaloids from the Antarctic Fungus <i>Aspergillus</i> sp. Strain SF-7367 by Zhiming Liu, Chi-Su Yoon, Thao Quyen Cao, Hwan Lee, Il-Chan Kim, Joung Han Yim, Jae Hak Sohn, Dong-Sung Lee, Hyuncheol Oh

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In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

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Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

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Preparation and Characterization of Rosa roxburghii Tratt Polyphenol-Sodium Alginate-Soy Protein Isolate Nanocomposites and Their Antioxidant Activity by Han LIU, Xiaoyan LIU, Yinping GUO, Xingyan MU, Zihui SHI

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Comprehensive study of Tilapia skin collagen peptide on ileal injury and intestinal flora in rats induced by high altitude hypoxia by Jingyi Wang, Hao Wang, Chunxia Li, Xiaojuan Zhang, Jin Liu, Yanzhou Hu, Ping Qian

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Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

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Lopinavir and Ritonavir have High Affinity Toward the SARS-CoV-2 S-protein Receptor-binding Domain Sequenced in Brazil by Aline Diogo Marinho, Helyson Lucas Bezerra Braz, João Alison de Moraes Silveira, Danilo Galvão Rocha, Roberta Jeane Bezerra Jorge, Geanne Matos de Andrade

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DockCADD: A streamlined in silico pipeline for the identification of potent ribosomal S6 Kinase 2 (RSK2) inhibitors by El Mehdi Karim, Meriem Khedraoui, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

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